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authorThomas White <taw@physics.org>2017-07-24 14:58:39 +0200
committerThomas White <taw@physics.org>2017-07-24 14:58:58 +0200
commitad6d6cfe15bcea5357d370928bc609f1dcca4ae1 (patch)
tree64b851ce6135de66e1df2d0806ccc3c3c5f5525e /relnotes-0.6.2
parent6a25a919a8a886f446089bd67e26132dbf46627e (diff)
This is CrystFEL 0.6.30.6.3
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-CrystFEL - Crystallography with a FEL
--------------------------------------
-
-Release notes for version 0.6.2
-
-Copyright © 2012-2016 Deutsches Elektronen-Synchrotron DESY,
- a research centre of the Helmholtz Association.
-
-Authors:
- Thomas White <taw@physics.org>
- Richard Kirian <rkirian@asu.edu>
- Kenneth Beyerlein <kenneth.beyerlein@desy.de>
- Andrew Aquila <andrew.aquila@cfel.de>
- Andrew Martin <andrew.martin@desy.de>
- Lorenzo Galli <lorenzo.galli@desy.de>
- Chun Hong Yoon <chun.hong.yoon@desy.de>
- Kenneth Beyerlein <kenneth.beyerlein@desy.de>
- Karol Nass <karol.nass@desy.de>
- Nadia Zatsepin <nadia.zatsepin@asu.edu>
- Anton Barty <anton.barty@desy.de>
- Cornelius Gati <cornelius.gati@desy.de>
- Fedor Chervinskii <fedor.chervinskii@gmail.com>
- Alexandra Tolstikova <alexandra.tolstikova@desy.de>
- Wolfgang Brehm <wolfgang.brehm@gmail.com>
- Valerio Mariani <valerio.mariani@desy.de>
- Parker de Waal <Parker.deWaal@vai.org>
- Takanori Nakane <nakane.t@gmail.com>
- Keitaro Yamashita <k.yamashita@spring8.or.jp>
- Oleksandr Yefanov <oleksandr.yefanov@cfel.de>
-
-CrystFEL is free software: you can redistribute it and/or modify it under the
-terms of the GNU General Public License as published by the Free Software
-Foundation, either version 3 of the License, or (at your option) any later
-version.
-
-CrystFEL is distributed in the hope that it will be useful, but WITHOUT ANY
-WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A
-PARTICULAR PURPOSE. See the GNU General Public License for more details.
-
-You should have received a copy of the GNU General Public License along with
-CrystFEL. If not, see <http://www.gnu.org/licenses/>.
-
-
-Overview
---------
-
-The most important new features in this version of CrystFEL are:
-
-- Stability improvements to the scaling algorithm in partialator.
-
-- Addition of "custom dataset splitting" in partialator.
-
-- "retry" indexing.
-
-- Per-pixel saturation values
-
-These changes have sections below. In addition, there were many bug fixes and
-smaller improvements.
-
-
-Stability improvements in partialator
--------------------------------------
-
-The scaling algorithm in partialator has been altered such that only the strong
-reflections contribute to the scaling factors at all. This reduces the
-"drifting" of scale factors which happened before, and helps avoid the situation
-where a very large number of crystals get rejected with large B factors.
-Of course, all reflections contribute to the final merged data set as before.
-
-In CrystFEL 0.6.1, we needed to reduce the amount of noise going into the
-scaling algorithm to make it work. This was done by including reflections only
-up to the apparent (conservative) resolution limit of each crystal made by
-indexamajig, and could be overridden by using the "--push-res" option of
-partialator. The default --push-res value was zero, which meant to ignore any
-reflections higher than the limit. With the stabilised algorithm, this is no
-longer necessary, and hence the default --push-res value has been changed to
-infinity, i.e. no cutoff at all. You can restore the old behaviour with
---push-res=0.
-
-
-Custom dataset splitting in partialator
----------------------------------------
-
-When performing a time-resolved or isomorphous replacement experiment (plus some
-other types of experiment), it is preferable to ensure that the data for all
-time points has been processed identically. Rather than processing each time
-point independently with separate runs of partialator, it is better to process
-them all together and do the splitting into time points just before the final
-output. Consider, for example, the case of simple scaling (without a B
-factor): when merging independently, the resulting datasets would probably end
-up with different overall scaling factors. When comparing the results, you
-would need to take this difference into account. In practice, most programs
-can do that job easily, but what about if a B factor is included? And what if
-partialities are included - how unique is the solution?
-
-Partialator's new "custom dataset splitting" option allows you to provide a
-text file containing a list of filenames, event numbers and dataset
-names, one event (detector frame) per line. All crystals will be refined
-together, but they will be merged according to the dataset names you give. The
-parameters (scaling factors, partialities etc) determined during the joint
-refinement will be applied. For each dataset, a separate pair of split
-half-datasets will also be written, allowing you to calculate figures of merit
-such as Rsplit and CC1/2 for each one.
-
-
-"retry" indexing
-----------------
-
-If an indexing method fails to index a pattern (or if the solution doesn't get
-through the prediction refinement stage), this version of CrystFEL will delete
-the weakest few peaks and try again. This can increase the indexing yield a lot
-(sometimes a factor of two!), but decreases the speed. If you'd rather keep
-things fast, add "-noretry" to each of your indexing methods.
-
-
-Per-pixel saturation values
----------------------------
-
-When using dual-gain mode on the CSPAD (or any other detector which offers a
-similar feature), our current advice is to correct the pixel values in one of
-the regions by multiplying them by the relative gain factor. This will give
-image data which looks good, but the saturation values will be different in the
-two regions. To handle this, CrystFEL 0.6.2 allows you to prepare a map, in
-HDF5 format, giving the saturation value for each pixel individually. The
-script "gaincal-to-saturation-map" can be used to create a suitable file from
-the gain map (e.g. as generated and used by Cheetah). Specify the filename and
-HDF5 path of the saturation map using saturation_map and saturation_map_file
-in the geometry file - these work exactly like the bad pixel map. Reflections
-containing any pixel above this value will be rejected, in addition to any
-reflections which get rejected by the usual saturation criteria (so remove any
-max_adu directives if you want the saturation map to be the only decider!).
-
-
-API changes
------------
-
-The following changes have been made to the libcrystfel API:
-
-New functions:
- - write_cell()
- - find_orig_panel_number()
- - felix_{prepare,index,cleanup}()
- - sort_peaks()
- - remove_flagged_crystals()
- - open_stream_for_write_3()
-
-Removed functions:
- (none)
-
-Changed function prototypes:
- - prepare_indexing()
-
-"data", "flags" and "twotheta" were removed from "struct image", and "sat" was
-added.